N-butyl-1-cyclohexyl-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine

C25H33FN6O — CID 144944042

IUPACN-butyl-1-cyclohexyl-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCCCNc1ncc2c(-c3ccc(N4CCOCC4)c(F)c3)nn(C3CCCCC3)c2n1
InChIInChI=1S/C25H33FN6O/c1-2-3-11-27-25-28-17-20-23(30-32(24(20)29-25)19-7-5-4-6-8-19)18-9-10-22(21(26)16-18)31-12-14-33-15-13-31/h9-10,16-17,19H,2-8,11-15H2,1H3,(H,27,28,29)
InChIKeyRFCWWPSVJBBIEO-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.19
Rot. Bonds7

About N-butyl-1-cyclohexyl-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine

N-butyl-1-cyclohexyl-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 144944042) has the molecular formula C25H33FN6O and a molecular weight of 452.58 g/mol. Its IUPAC name is N-butyl-1-cyclohexyl-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound NameN-butyl-1-cyclohexyl-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID144944042
Molecular FormulaC25H33FN6O
Molecular Weight452.58 g/mol
Exact Mass452.27
IUPAC NameN-butyl-1-cyclohexyl-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCCCCNc1ncc2c(-c3ccc(N4CCOCC4)c(F)c3)nn(C3CCCCC3)c2n1
InChIInChI=1S/C25H33FN6O/c1-2-3-11-27-25-28-17-20-23(30-32(24(20)29-25)19-7-5-4-6-8-19)18-9-10-22(21(26)16-18)31-12-14-33-15-13-31/h9-10,16-17,19H,2-8,11-15H2,1H3,(H,27,28,29)
InChIKeyRFCWWPSVJBBIEO-UHFFFAOYSA-N
XLogP5.19
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-1-cyclohexyl-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine with MolForge

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Related Compounds

N-butyl-1-cyclohexyl-3-(3-fluoro-4-morpholin-4-ylphenyl)-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-amine
CID 137019945
4-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 71289225
1-cyclohexyl-3-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 162614533
N-butyl-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 50950437
1-[4-[6-(butylamino)-1-cyclohexylpyrazolo[3,4-d]pyrimidin-3-yl]-5-methylcyclohexa-1,3-dien-1-yl]pyrrolidin-2-one
CID 123237889
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-ethylbenzenesulfonamide
CID 71289187
4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 166023851
1-(5-tert-butyl-4,5-dihydro-1,2-oxazol-3-yl)-3-[2-fluoro-4-[1-methyl-6-(3-morpholin-4-ylpropylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
CID 10120176
5-bromo-N-butyl-7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-amine
CID 148972465
N-butyl-7-cyclohexyl-5-[4-(cyclohexylamino)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 126513685
3-(butylamino)-8-chloro-5-cyclohexylpyrimido[4,5-c]isoquinolin-6-one
CID 145439602
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(piperidin-4-ylmethyl)benzenesulfonamide
CID 71289211

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-cyclohexyl-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of N-butyl-1-cyclohexyl-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 144944042) is N-butyl-1-cyclohexyl-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for N-butyl-1-cyclohexyl-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for N-butyl-1-cyclohexyl-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine is CCCCNc1ncc2c(-c3ccc(N4CCOCC4)c(F)c3)nn(C3CCCCC3)c2n1.
What is the InChIKey of N-butyl-1-cyclohexyl-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is RFCWWPSVJBBIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O/c1-2-3-11-27-25-28-17-20-23(30-32(24(20)29-25)19-7-5-4-6-8-19)18-9-10-22(21(26)16-18)31-12-14-33-15-13-31/h9-10,16-17,19H,2-8,11-15H2,1H3,(H,27,28,29).
What are the key properties of N-butyl-1-cyclohexyl-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
N-butyl-1-cyclohexyl-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 452.58 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-cyclohexyl-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 144944042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).